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Drug Delivery using Water-in-HFA Microemulsions: Surfactant Design Through
Computer Simulations and Atomic Force Microscopy
The da Rocha Group
This research is aimed at developing a fundamental knowledge of the interfacial
properties of the bare and surfactant-modified hydrofluoroalkane|water interface
(HFA|W). The goal of our project is to design efficient amphiphiles capable of forming
and stabilizing aggregates of water dispersed in HFA, for use in pressurized metereddose inhalers. Such novel formulations are expected to deliver biomolecules via
pulmonary route. Therapeutic agents, including antibiotics and anticancer agents, can be
incorporated in the aqueous phase and create new perspectives for the treatment of
medically relevant diseases.
Within this context, we used GRID to run atomistic molecular dynamics computer
simulations in order to determine the thermodynamic and microscopic interfacial
properties of the HFA|W interface. In addition, ab initio calculations using Gassuan 03
were performed in order to study the solvation of the surfactant tail in HFA propellants.
Publications:
Robson P. S. Peguin, Parthiban Selvam and Sandro R. P. da Rocha. Microscopic and
Thermodynamic Properties of the HFA-134a-Water Interface: Atomistic Computer
Simulations and Tensiometry under Pressure. European Journal of Pharmaceutical
Sciences (submitted in 2005).
Robson P. S. Peguin and Sandro R. P. da Rocha. Ab Initio: Relating Surfactant Tail
Chemistry and Solubility in Hydrofluoralkanes (to be submitted).
Parthiban Selvam, Udayan Chokshi, Robson P. S. Peguin and Sandro R. P. da Rocha.
In situ Tensiometric Study of the Surfactant-modified HFA-134a|Water Interface (to be
submitted).
More information at http://chem1.eng.wayne.edu/~sdr/